methyl (1R,3R,3aR,6aS)-1-benzyl-5-methyl-3-(oxan-4-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 527707
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)Cc1ccccc1)C1CCOCC1
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)C1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O5/c1-23-18(24)15-16(19(23)25)21(20(26)27-2,12-13-6-4-3-5-7-13)22-17(15)14-8-10-28-11-9-14/h3-7,14-17,22H,8-12H2,1-2H3/t15-,16-,17-,21-/m1/s1
• InChIKey: HAPQDONLDAOIAL-BZLDKRAPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3R,3aR,6aS)-1-benzyl-5-methyl-3-(oxan-4-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3R,3aR,6aS)-1-benzyl-5-methyl-3-(oxan-4-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3R*,3aR*,6aS*)-1-benzyl-5-methyl-4,6-dioxo-3-(tetrahydro-2H-pyran-4-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.7091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35853732
• LogD (pH = 7.4): 0.8975144
• Log P: 1.0053903
• 摩尔折射率: 100.9423 cm^3
• 极化性: 40.06715 Å^3
• 极化表面积: 84.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.89
• 极化表面积: 84.94 Å^2